(3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C18H25NO6 — CID 155905944

IUPAC(3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)O)c(OC)c1
InChIInChI=1S/C18H25NO6/c1-18(2,3)25-17(22)19-9-13(14(10-19)16(20)21)12-7-6-11(23-4)8-15(12)24-5/h6-8,13-14H,9-10H2,1-5H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyATPJSCRRUKTQQU-UONOGXRCSA-N
MW351.40 g/mol
LogP2.74
Rot. Bonds4

About (3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 155905944) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID155905944
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name(3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)O)c(OC)c1
InChIInChI=1S/C18H25NO6/c1-18(2,3)25-17(22)19-9-13(14(10-19)16(20)21)12-7-6-11(23-4)8-15(12)24-5/h6-8,13-14H,9-10H2,1-5H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyATPJSCRRUKTQQU-UONOGXRCSA-N
XLogP2.74
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
(3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 129493649
(3R,4S)-4-(3-iodophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 46839584
(3R,4R)-4-(2-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51418510
2-(2,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 81008806
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2762151
(4S)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 67710515
(4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70890494
(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 155905944) is (3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)O)c(OC)c1.
What is the InChIKey of (3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ATPJSCRRUKTQQU-UONOGXRCSA-N. The full InChI is InChI=1S/C18H25NO6/c1-18(2,3)25-17(22)19-9-13(14(10-19)16(20)21)12-7-6-11(23-4)8-15(12)24-5/h6-8,13-14H,9-10H2,1-5H3,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155905944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).